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Cr2Rh9W

Alexandria ALEX

Alex-ID: agm044345953 · Space group: R3m (#160)

Basic Information

Formula
Cr2Rh9W
Alex-ID
agm044345953
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
167.94
ų
Cell a
7.2790
Å
Cell b
7.2790
Å
Cell c
7.2790
Å
α angle
43.83
°
β angle
43.83
°
γ angle
43.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Rh9W
Cr
2.00 · 16.7%
Rh
9.00 · 75.0%
W
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.1572
eV/atom
Corrected total energy
-100.2490
eV
Raw total energy
-100.2490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
12.4437
Total magnetisation
1.9511
μB

Additional Information

Prototype ID

AB2C9_356_spg160

Decomposition

Cr4Rh15W Rh3W

Computed at

2024-10-03 17:02:35.215803

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044345953).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm044345953
data_agm044345953
_cell_length_a     7.27895
_cell_length_b     7.27895
_cell_length_c     7.27895
_cell_angle_alpha  43.83101
_cell_angle_beta   43.83101
_cell_angle_gamma  43.83101
_cell_volume       167.93901
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cr1 Cr 0.78119 0.78119 0.78119 1.00000
  Cr2 Cr 0.00059 0.00059 0.00059 1.00000
  Rh1 Rh 0.27735 0.27735 0.77710 1.00000
  Rh2 Rh 0.27735 0.77710 0.27735 1.00000
  Rh3 Rh 0.77710 0.27735 0.27735 1.00000
  Rh4 Rh 0.72391 0.72391 0.21916 1.00000
  Rh5 Rh 0.72391 0.21916 0.72391 1.00000
  Rh6 Rh 0.21916 0.72391 0.72391 1.00000
  Rh7 Rh 0.50000 0.99910 0.50000 1.00000
  Rh8 Rh 0.99910 0.50000 0.50000 1.00000
  Rh9 Rh 0.50000 0.50000 0.99910 1.00000
  W1 W 0.22034 0.22034 0.22034 1.00000
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